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Table 1 Test and reference compounds

From: A comparison of log Kow (n-octanol–water partition coefficient) values for non-ionic, anionic, cationic and amphoteric surfactants determined using predictions and experimental methods

Category Compound # SMILES name Formula CAS number
Non-ionics C8EO4 1 O(CCCCCCCC)CCOCCOCCOCCO C16H34O5 19327-39-0
C12EO4 2 O(CCOCCOCCOCCO)CCCCCCCCCCCC C20H42O5 5274-68-0
C12EO8 3 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO C28H58O9 3055-98-9
Anionics C12AS 4a CCCCCCCCCCCCOS(=O)(=O)[O–].[Na+] C12H25NaO4S 151-21-3
4b CCCCCCCCCCCCOS(=O)(=O)[O–]
C12E4S 5a O=S(OCCOCCOCCOCCOCCCCCCCCCCCC)([O–])=O.[Na+] C20H41NaO8S 5274-68-0
5b O=S(OCCOCCOCCOCCOCCCCCCCCCCCC)([O–])=O
C12 carboxylate 6a [O–]C(=O)CCCCCCCCCCC.[Na+] C12H24NaO2 629-25-4
6b [O–]C(=O)CCCCCCCCCCC
6c OC(=O)CCCCCCCCCCC
Cationics C12TMAC 7a CCCCCCCCCCCC[N+](C)(C)C.[Cl–] C15H34ClN 112-00-5
7b CCCCCCCCCCCC[N+](C)(C)C
C16TMAC 8a CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl–] C19H42ClN 112-02-7
8b CCCCCCCCCCCCCCCC[N+](C)(C)C
C18BAC 9a c1ccccc1C[N+](CCCCCCCCCCCCCCCCCC)(C)(C).[Cl–] C27H50ClN 68391-01-5
9b c1ccccc1C[N+](CCCCCCCCCCCCCCCCCC)(C)(C)
Amphoterics C12–16ADB 10a CCCCCCCCCCCC[N+](C)(CC([O–])=O)C C16H33NO2 683-10-3
10b CCCCCCCCCCCC[N](C)(CC([O–])=O)C
10c CCCCCCCCCCCCCC[N+](C)(CC([O–])=O)C
10d CCCCCCCCCCCCCC[N](C)(CC([O–])=O)C
10e CCCCCCCCCCCCCCCC[N+](C)(CC([O–])=O)C
10f CCCCCCCCCCCCCCCC[N](C)(CC([O–])=O)C
C12AAP betaine 11a CCCCCCCCCCCC(NCCC[N+](C)(CC([O–])=O)C)=O C19H38N2O3 4292-10-8
11b CCCCCCCCCCCC(NCCC[N](C)(CC([O–])=O)C)=O
C12DAO 12 [O–][N+](C)(C)CCCCCCCCCCCC C14H31NO 1643-20-5
Reference compounds ATR (neutral) 13 n(c(nc(n1)NC(C)C)NCC)c1Cl C8H14ClN5 1912-24-9
PCP (ionised) 14 Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl C6HCl5O 87-86-5